3-(3-iodopropoxy)xanthen-9-one

C16H13IO3 — CID 10643472

IUPAC3-(3-iodopropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCCCI)ccc12
InChIInChI=1S/C16H13IO3/c17-8-3-9-19-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)18/h1-2,4-7,10H,3,8-9H2
InChIKeyWVDNKSHMQVWXLZ-UHFFFAOYSA-N
MW380.18 g/mol
LogP4.15
Rot. Bonds4

About 3-(3-iodopropoxy)xanthen-9-one

3-(3-iodopropoxy)xanthen-9-one (PubChem CID 10643472) has the molecular formula C16H13IO3 and a molecular weight of 380.18 g/mol. Its IUPAC name is 3-(3-iodopropoxy)xanthen-9-one.

Molecular Properties

Compound Name3-(3-iodopropoxy)xanthen-9-one
PubChem CID10643472
Molecular FormulaC16H13IO3
Molecular Weight380.18 g/mol
Exact Mass379.99
IUPAC Name3-(3-iodopropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCCCI)ccc12
InChIInChI=1S/C16H13IO3/c17-8-3-9-19-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)18/h1-2,4-7,10H,3,8-9H2
InChIKeyWVDNKSHMQVWXLZ-UHFFFAOYSA-N
XLogP4.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 118149901
2-dibenzofuran-3-yloxyethanamine
CID 18615231
2-ethoxyxanthen-9-one
CID 14150405
2,6-bis[2-(dimethylamino)ethoxy]xanthen-9-one
CID 57439560
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid
CID 23162217
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
3-[2-(diethylamino)ethoxy]-6-ethoxyxanthen-9-one
CID 154225288
propane;xanthen-9-one
CID 90876458

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodopropoxy)xanthen-9-one?
The IUPAC name of 3-(3-iodopropoxy)xanthen-9-one (CID 10643472) is 3-(3-iodopropoxy)xanthen-9-one.
What is the SMILES notation for 3-(3-iodopropoxy)xanthen-9-one?
The canonical SMILES for 3-(3-iodopropoxy)xanthen-9-one is O=c1c2ccccc2oc2cc(OCCCI)ccc12.
What is the InChIKey of 3-(3-iodopropoxy)xanthen-9-one?
The InChIKey is WVDNKSHMQVWXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO3/c17-8-3-9-19-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)18/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 3-(3-iodopropoxy)xanthen-9-one?
3-(3-iodopropoxy)xanthen-9-one has a molecular weight of 380.18 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodopropoxy)xanthen-9-one is sourced from PubChem (CID 10643472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).